(3E)-5-bromo-1,1,1-trifluoro-4-(morpholin-4-yl)pent-3-en-2-one

• ChemBase ID: 236361
• Molecular Formular: C9H11BrF3NO2
• Molecular Mass: 302.0883496
• Monoisotopic Mass: 300.99252526
• SMILES: C(=C(\N1CCOCC1)/CBr)/C(=O)C(F)(F)F
• Canonical SMILES: BrC/C(=C\C(=O)C(F)(F)F)/N1CCOCC1
• InChI: InChI=1S/C9H11BrF3NO2/c10-6-7(5-8(15)9(11,12)13)14-1-3-16-4-2-14/h5H,1-4,6H2/b7-5+
• InChIKey: GXJOWVIDQBCAPP-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-5-bromo-1,1,1-trifluoro-4-(morpholin-4-yl)pent-3-en-2-one
• IUPAC Traditional name: (3E)-5-bromo-1,1,1-trifluoro-4-(morpholin-4-yl)pent-3-en-2-one
• Synonyms: (3E)-5-bromo-1,1,1-trifluoro-4-morpholin-4-ylpent-3-en-2-one

Database IDs

• MDL Number: MFCD06358031
• PubChem SID: 164292271
• PubChem CID: 2513380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9297451
• LogD (pH = 7.4): 1.9299499
• Log P: 1.9299525
• Molar Refractivity: 58.029 cm^3
• Polarizability: 20.847166 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%